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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -957.8353741 | -958.1326416 | 0.2972674 | 0.0000000 | 958.1326416 | ||||||
cm-1 | 3750.4 | 3397.0 | 353.4 | ||||||||
eV | -26064.026 | 0.465 | -26063.561 | -26072.115 | 0.421 | -26071.694 | 8.089 | 0.044 | 8.133 | 0.000 | 26072.115 |